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La12Ru2Pt5

Alexandria ALEX

Alex-ID: agm005652664 · Space group: C2/m (#12)

Basic Information

Formula
La12Ru2Pt5
Alex-ID
agm005652664
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
588.32
ų
Cell a
7.6740
Å
Cell b
9.4932
Å
Cell c
9.2398
Å
α angle
104.61
°
β angle
114.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ru2Pt5
La
12.00 · 63.2%
Ru
2.00 · 10.5%
Pt
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.6981
eV/atom
Corrected total energy
-121.3849
eV
Raw total energy
-121.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
17.3673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

La4Pt3 La5RuPt2 La7Pt3

Computed at

2023-06-26 07:29:42.176848

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652664).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005652664
data_agm005652664
_cell_length_a     7.67396
_cell_length_b     9.49318
_cell_length_c     9.23978
_cell_angle_alpha  104.61349
_cell_angle_beta   114.53617
_cell_angle_gamma  90.00000
_cell_volume       588.31620
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.01056 0.80640 0.02112 1.00000
  La2 La 0.90480 0.09341 0.33998 1.00000
  La3 La 0.43518 0.09341 0.33998 1.00000
  La4 La 0.90826 0.56811 0.30625 1.00000
  La5 La 0.39799 0.56811 0.30625 1.00000
  La6 La 0.49773 0.24116 0.99547 1.00000
  La7 La 0.50227 0.75884 0.00453 1.00000
  La8 La 0.09174 0.43189 0.69375 1.00000
  La9 La 0.60201 0.43189 0.69375 1.00000
  La10 La 0.09520 0.90659 0.66002 1.00000
  La11 La 0.56482 0.90659 0.66002 1.00000
  La12 La 0.98944 0.19360 0.97888 1.00000
  Ru1 Ru 0.28581 1.00000 1.00000 1.00000
  Ru2 Ru 0.71419 0.00000 0.00000 1.00000
  Pt1 Pt 0.69868 0.36006 0.39735 1.00000
  Pt2 Pt 0.68879 0.83067 0.37757 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.31121 0.16933 0.62243 1.00000
  Pt5 Pt 0.30132 0.63994 0.60265 1.00000
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